(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide

C21H25NO5S — CID 42946005

IUPAC(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)C(C)c2ccc(S(C)(=O)=O)cc2)cc(OC)c1
InChIInChI=1S/C21H25NO5S/c1-15(17-7-9-20(10-8-17)28(5,24)25)22(2)21(23)11-6-16-12-18(26-3)14-19(13-16)27-4/h6-15H,1-5H3/b11-6+
InChIKeyDGZPQJAWHJMORF-IZZDOVSWSA-N
MW403.50 g/mol
LogP3.34
Rot. Bonds7

About (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide

(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide (PubChem CID 42946005) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
PubChem CID42946005
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)C(C)c2ccc(S(C)(=O)=O)cc2)cc(OC)c1
InChIInChI=1S/C21H25NO5S/c1-15(17-7-9-20(10-8-17)28(5,24)25)22(2)21(23)11-6-16-12-18(26-3)14-19(13-16)27-4/h6-15H,1-5H3/b11-6+
InChIKeyDGZPQJAWHJMORF-IZZDOVSWSA-N
XLogP3.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-dichlorophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 24560290
(E)-N-methyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 17480995
2-(4-methoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 75870188
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[1-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 55553986
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
3,5-dimethoxy-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 51253856
(E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 56825639
(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 55551740
(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-(4-methylphenyl)prop-2-enamide
CID 52851117
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665438
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870184
3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 42919947

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide (CID 42946005) is (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide is COc1cc(/C=C/C(=O)N(C)C(C)c2ccc(S(C)(=O)=O)cc2)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
The InChIKey is DGZPQJAWHJMORF-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15(17-7-9-20(10-8-17)28(5,24)25)22(2)21(23)11-6-16-12-18(26-3)14-19(13-16)27-4/h6-15H,1-5H3/b11-6+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide?
(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide has a molecular weight of 403.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 42946005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).